tert-butyl 6-chloro-1H-indole-1-carboxylate

• ChemBase ID: 87803
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: n1(c2c(ccc(c2)Cl)cc1)C(=O)OC(C)(C)C
• Canonical SMILES: Clc1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14ClNO2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h4-8H,1-3H3
• InChIKey: UEXNCLFRKGJYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-chloro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-chloroindole-1-carboxylate
• Synonyms: tert-Butyl 6-chloro-1H-indole-1-carboxylate; 6-Chloroindole, N-BOC protected 98%

Database IDs

• CAS Number: 323580-68-3
• MDL Number: MFCD08689510
• PubChem SID: 162074843
• PubChem CID: 25307160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6691124
• LogD (pH = 7.4): 3.6691124
• Log P: 3.6691124
• Molar Refractivity: 66.6488 cm^3
• Polarizability: 27.347153 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• Storage Warning: Irritant/Keep Cold